6-fluoro-4-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 856680
• Molecular Formular: C12H9FN2O2S
• Molecular Mass: 264.2754632
• Monoisotopic Mass: 264.03687676
• SMILES: N1(c2c(OCC1=O)ccc(c2)F)Cc1scnc1
• Canonical SMILES: Fc1ccc2c(c1)N(Cc1cncs1)C(=O)CO2
• InChI: InChI=1S/C12H9FN2O2S/c13-8-1-2-11-10(3-8)15(12(16)6-17-11)5-9-4-14-7-18-9/h1-4,7H,5-6H2
• InChIKey: MAGKPNJEBWTKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-fluoro-4-(1,3-thiazol-5-ylmethyl)-2H-1,4-benzoxazin-3-one
• Synonyms: 6-fluoro-4-(1,3-thiazol-5-ylmethyl)-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2770166
• LogD (pH = 7.4): 1.2770864
• Log P: 1.2770872
• Molar Refractivity: 63.7625 cm^3
• Polarizability: 24.159283 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -2.45
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2